2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C13H14N6OS — CID 10017801

IUPAC2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCc1nc(Nc2ncc(C#N)s2)cc(NC2CCOC2)n1
InChIInChI=1S/C13H14N6OS/c1-8-16-11(18-9-2-3-20-7-9)4-12(17-8)19-13-15-6-10(5-14)21-13/h4,6,9H,2-3,7H2,1H3,(H2,15,16,17,18,19)
InChIKeyYKOCOBQSAHSNNH-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.06
Rot. Bonds4

About 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 10017801) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID10017801
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCc1nc(Nc2ncc(C#N)s2)cc(NC2CCOC2)n1
InChIInChI=1S/C13H14N6OS/c1-8-16-11(18-9-2-3-20-7-9)4-12(17-8)19-13-15-6-10(5-14)21-13/h4,6,9H,2-3,7H2,1H3,(H2,15,16,17,18,19)
InChIKeyYKOCOBQSAHSNNH-UHFFFAOYSA-N
XLogP2.06
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 10017801) is 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is Cc1nc(Nc2ncc(C#N)s2)cc(NC2CCOC2)n1.
What is the InChIKey of 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is YKOCOBQSAHSNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-8-16-11(18-9-2-3-20-7-9)4-12(17-8)19-13-15-6-10(5-14)21-13/h4,6,9H,2-3,7H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 302.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 10017801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).